01-Mar-2005 22:34:38 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ cyana> cyana> cyana> - bc019267: read lib ./cyana-zn.lib Library file "./cyana-zn.lib" read, 53 residue types. - bc019267: read seq ./bc019267.seq Sequence file "./bc019267.seq" read, 67 residues. - bc019267: peakcheck peaks=c13no,n15no,c13noar prot=bc019267 ------------------------------------------------------------ Peak list : c13no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 693 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Inconsistent heavy atom assignment for peak 1783. *** WARNING: Inconsistent heavy atom assignment for peak 1784. *** WARNING: Inconsistent heavy atom assignment for peak 1785. *** WARNING: Inconsistent heavy atom assignment for peak 1786. *** WARNING: Inconsistent heavy atom assignment for peak 2591. Peak list "c13no.peaks" read, 1882 peaks, 1228 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CB ARG+ 58 36.158 25.200 35.800 HZ PHE 60 5.889 6.190 7.630 HA LEU 66 2.860 3.130 5.790 QE PHE 70 7.566 5.560 7.510 CE1 HIS 75 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.962 0.816 3 HB3 PRO 37 1.983 1.986 0.324 7 HD2 PRO 37 3.862 3.722 0.140 1 HB3 PRO 43 2.027 2.026 0.288 8 HN ASP- 44 8.306 8.342 0.036 4 HG3 PRO 46 2.045 1.986 0.059 11 HB2 TYR 59 2.955 2.936 0.037 16 HA ASN 65 4.348 4.336 0.033 7 QE PHE 70 7.566 7.573 0.032 7 HG3 LYS+ 73 1.652 1.655 0.076 8 HB2 ARG+ 78 1.890 1.890 0.031 10 HB3 ARG+ 78 1.959 2.021 0.067 6 HG2 LYS+ 80 1.467 1.536 0.071 8 HB3 LEU 82 1.789 1.777 0.046 10 QD2 LEU 82 0.902 0.901 0.030 15 HB VAL 84 2.171 2.157 0.039 6 HN GLU- 85 8.223 8.241 0.033 4 HB3 GLU- 85 1.752 1.902 0.157 5 18 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 219 1 0.071 HG2 LYS+ 80 398 3 -0.779 CD PRO 37 653 2 0.324 HB3 PRO 37 711 1 0.062 HB3 ARG+ 78 711 2 0.062 HB3 ARG+ 78 763 1 0.288 HB3 PRO 43 766 2 -0.059 HG3 PRO 46 768 2 -0.059 HG3 PRO 46 1330 2 -0.059 HG3 PRO 46 1331 2 -0.059 HG3 PRO 46 1332 1 -0.059 HG3 PRO 46 1332 2 -0.059 HG3 PRO 46 1333 1 -0.059 HG3 PRO 46 1361 1 -0.030 QD2 LEU 82 1514 1 0.032 QE PHE 70 1682 1 -0.046 HB3 LEU 82 1766 1 -0.059 HG3 PRO 46 1769 1 -0.059 HG3 PRO 46 1772 1 -0.030 HB2 TYR 59 1773 1 -0.030 HB2 TYR 59 1822 1 0.036 HN ASP- 44 1930 2 -0.076 HG3 LYS+ 73 2045 1 0.036 HN ASP- 44 2174 1 -0.042 HB3 LEU 82 2197 2 0.139 HB3 GLU- 85 2328 1 0.033 HN GLU- 85 2328 2 0.150 HB3 GLU- 85 2329 1 0.157 HB3 GLU- 85 2329 2 0.150 HB3 GLU- 85 2331 2 0.150 HB3 GLU- 85 2336 2 0.062 HB3 ARG+ 78 2337 2 0.062 HB3 ARG+ 78 2360 1 0.036 HN ASP- 44 2439 3 -0.779 CD PRO 37 2442 1 0.036 HN ASP- 44 2490 1 -0.039 HB VAL 84 2523 1 0.067 HB3 ARG+ 78 2529 1 -0.036 HB3 LEU 82 2540 1 -0.059 HG3 PRO 46 2545 1 -0.031 HB2 TYR 59 2546 1 -0.037 HB2 TYR 59 2550 1 -0.059 HG3 PRO 46 2552 1 -0.033 HA ASN 65 2570 1 0.052 HB3 ARG+ 78 2571 1 -0.031 HB2 ARG+ 78 2581 2 0.069 HG2 LYS+ 80 2582 2 0.069 HG2 LYS+ 80 2583 2 0.069 HG2 LYS+ 80 2584 1 0.071 HG2 LYS+ 80 2584 2 0.069 HG2 LYS+ 80 2601 2 -0.140 HD2 PRO 37 2601 3 -0.816 CD PRO 37 52 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 693 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1011 peaks, 577 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.272 0.074 2 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 QD1 LEU 66 0.275 0.269 0.032 5 HG2 ARG+ 71 1.690 1.671 0.038 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HG3 LYS+ 80 1.472 1.491 0.030 2 HB3 LEU 82 1.789 1.754 0.035 2 HN VAL 84 7.736 7.742 0.032 10 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 16 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 59 1 0.035 HN ALA 96 124 1 -0.032 HA ALA 96 203 1 -0.031 HA GLN 89 302 1 -0.036 HB3 LYS+ 73 431 1 -0.074 HB3 LEU 50 471 1 -0.034 HA CYSZ 56 524 1 -0.035 HB2 ASP- 74 532 1 -0.035 HB3 LEU 82 543 1 0.030 HG3 LYS+ 80 554 1 0.032 HN VAL 84 628 1 -0.038 HG2 ARG+ 71 655 1 0.033 HA ARG+ 58 662 1 -0.032 HB3 CYSZ 56 667 1 -0.035 HB3 LEU 82 708 1 -0.051 HB3 PRO 46 900 1 0.150 HB3 GLU- 85 1559 1 -0.032 QD1 LEU 66 17 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 693 chemical shifts. - peakcheck: read peaks c13noar *** WARNING: Inconsistent heavy atom assignment for peak 140. Peak list "c13noar.peaks" read, 231 peaks, 139 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB2 PRO 43 2.347 2.319 0.036 2 HG3 PRO 46 2.045 1.973 0.072 1 CD2 HIS 51 120.175 120.575 0.400 7 HB2 CYSZ 56 2.638 2.677 0.039 1 HB3 CYSZ 56 3.245 3.212 0.033 1 HB2 TYR 59 2.955 2.921 0.034 1 6 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 24 3 0.400 CD2 HIS 51 51 1 -0.033 HB3 CYSZ 56 88 1 -0.034 HB2 TYR 59 98 1 -0.072 HG3 PRO 46 129 1 -0.036 HB2 PRO 43 190 3 0.400 CD2 HIS 51 191 3 0.400 CD2 HIS 51 192 3 0.400 CD2 HIS 51 269 1 0.039 HB2 CYSZ 56 283 3 0.400 CD2 HIS 51 284 3 0.400 CD2 HIS 51 285 3 0.400 CD2 HIS 51 12 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 693 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated *** WARNING: Inconsistent heavy atom assignment for peak 1783. Peak list "./c13no.peaks" read, 1223 peaks, 1223 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1223 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.962 0.779 2 HB3 PRO 43 2.027 2.026 0.288 8 HN ASP- 44 8.306 8.342 0.036 4 HG3 PRO 46 2.045 1.986 0.059 11 HB2 TYR 59 2.955 2.936 0.037 16 HA ASN 65 4.348 4.336 0.033 7 QE PHE 70 7.566 7.573 0.032 6 HG3 LYS+ 73 1.652 1.655 0.076 8 HB2 ARG+ 78 1.890 1.890 0.031 10 HB3 ARG+ 78 1.959 2.021 0.067 6 HG2 LYS+ 80 1.467 1.536 0.071 7 HB3 LEU 82 1.789 1.777 0.046 10 QD2 LEU 82 0.902 0.893 0.030 13 HB VAL 84 2.171 2.157 0.039 6 HN GLU- 85 8.223 8.243 0.033 3 HB3 GLU- 85 1.752 1.902 0.157 5 16 shifts with spread larger than tolerance. - bc019267: caliba bb=2.75E+06 dmax=5.5 Calibration class: backbone 411 of 1223 peaks, 411 of 1223 assignments selected. Calibration function: 2.75E+06 * 1/d**6 356 upper limits added, 4 at lower, 1 at upper limit, average 3.47 A. Calibration class: side-chain 598 of 1223 peaks, 598 of 1223 assignments selected. 598 of 1223 peaks, 598 of 1223 assignments selected. Calibration function: 4.77E+05 * 1/d**4 461 upper limits added, 30 at lower, 89 at upper limit, average 4.44 A. Calibration class: methyl 214 of 1223 peaks, 214 of 1223 assignments selected. Calibration function: 1.59E+05 * 1/d**4 195 upper limits added, 1 at lower, 19 at upper limit, average 5.12 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1012 upper limits, 1012 assignments. - bc019267: distance delete 1012 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 577 peaks, 577 assignments. - bc019267: peaks set volume=abs(volume) Volume of 577 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.272 0.074 2 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HG2 ARG+ 71 1.690 1.671 0.038 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HG3 LYS+ 80 1.472 1.491 0.030 2 HB3 LEU 82 1.789 1.754 0.035 2 HN VAL 84 7.736 7.742 0.032 9 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 15 shifts with spread larger than tolerance. - bc019267: caliba bb=7.0E+06 dmax=5.5 Calibration class: backbone 417 of 577 peaks, 417 of 577 assignments selected. Calibration function: 7.00E+06 * 1/d**6 347 upper limits added, 0 at lower, 0 at upper limit, average 3.60 A. Calibration class: side-chain 115 of 577 peaks, 115 of 577 assignments selected. 115 of 577 peaks, 115 of 577 assignments selected. Calibration function: 1.22E+06 * 1/d**4 106 upper limits added, 4 at lower, 32 at upper limit, average 5.07 A. Calibration class: methyl 45 of 577 peaks, 45 of 577 assignments selected. Calibration function: 4.05E+05 * 1/d**4 45 upper limits added, 0 at lower, 13 at upper limit, average 5.74 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 498 upper limits, 498 assignments. - bc019267: distance delete 498 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 46 2.238 2.187 0.051 1 HB3 LEU 50 1.315 1.272 0.074 2 HA CYSZ 56 4.201 4.174 0.034 2 HB3 CYSZ 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HG2 ARG+ 71 1.690 1.671 0.038 2 HB3 LYS+ 73 1.948 1.930 0.036 2 HB2 ASP- 74 2.762 2.732 0.035 2 HG3 LYS+ 80 1.472 1.491 0.030 2 HB3 LEU 82 1.789 1.754 0.035 2 HN VAL 84 7.736 7.742 0.032 9 HB3 GLU- 85 1.752 1.902 0.150 1 HA GLN 89 4.233 4.212 0.031 2 HN ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 15 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 138 peaks, 138 assignments. - bc019267: peaks set volume=abs(volume) Volume of 138 peaks set. - bc019267: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 138 peaks, 0 of 138 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 121 of 138 peaks, 121 of 138 assignments selected. 121 of 138 peaks, 121 of 138 assignments selected. Calibration function: 1.74E+05 * 1/d**4 102 upper limits added, 6 at lower, 0 at upper limit, average 5.45 A. Calibration class: methyl 17 of 138 peaks, 17 of 138 assignments selected. Calibration function: 5.79E+04 * 1/d**4 17 upper limits added, 0 at lower, 0 at upper limit, average 6.16 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 119 upper limits, 119 assignments. - bc019267: distance delete 119 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1012 upper limits, 1012 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 498 upper limits, 498 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 119 upper limits, 119 assignments. - bc019267: read upl zinc.upl append Distance constraint file "zinc.upl" read, 3 upper limits, 3 assignments. - bc019267: read lol zinc.lol append Distance constraint file "zinc.lol" read, 4 upper limits, 4 assignments. - bc019267: distance modify Number of modified constraints: 817 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 13.75 Upper HB2 LEU 45 - HN GLY 49 13.75 Upper HB2 LEU 45 - HA1 GLY 49 13.75 Upper HB3 LEU 45 - HA1 GLY 49 13.75 Upper HA SER 63 - HN LYS+ 67 3.50 Upper HB3 LEU 45 - HA2 GLY 49 13.75 Upper HA PHE 70 - HB3 HIS 75 6.50 Upper HA PHE 70 - HB2 HIS 75 6.50 Upper HG12 ILE 61 - HD22 ASN 65 19.50 Upper HG13 ILE 61 - HB3 ASN 65 19.50 Upper HG13 ILE 61 - HD22 ASN 65 19.50 Upper HG12 ILE 61 - HD21 ASN 65 19.50 Upper HG13 ILE 61 - HD21 ASN 65 19.50 Upper HG3 PRO 46 - HB2 TYR 59 20.00 Upper HB2 PRO 46 - HB2 TYR 59 20.00 Upper HB2 PRO 46 - HB3 TYR 59 20.00 Upper HG3 PRO 46 - HB3 TYR 59 20.00 Upper HB3 PRO 46 - HB3 TYR 59 20.00 Upper HB3 PRO 46 - HB2 TYR 59 20.00 Upper HD3 PRO 46 - HB3 TYR 59 20.00 Upper HB2 HIS 51 - HB2 LEU 66 9.00 Upper HB3 HIS 51 - HG LEU 66 9.00 Upper HA HIS 51 - HG LEU 66 9.00 Upper HG LEU 66 - QE PHE 70 11.75 Upper HN ARG+ 52 - HG LEU 66 11.00 Upper HG3 ARG+ 52 - QE TYR 59 15.75 Upper QE PHE 60 - HB3 HIS 69 2.00 Upper QE PHE 60 - HB2 HIS 69 2.00 Upper HB3 CYSZ 56 - HE1 HIS 69 4.00 Upper HB2 HIS 51 - HG LEU 66 9.00 Upper HB3 HIS 51 - HB2 LEU 66 9.00 Upper HA1 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QE TYR 59 6.00 Upper HA2 GLY 49 - QD TYR 59 6.00 Upper HA1 GLY 49 - QD TYR 59 6.00 Upper HD2 ARG+ 52 - QE TYR 59 15.75 Upper HB2 LEU 45 - HD3 ARG+ 52 4.00 Upper HB2 LEU 45 - HD2 ARG+ 52 4.00 Upper HB2 CYS- 53 - HG LEU 66 11.00 Upper HB3 CYS- 53 - HG LEU 66 11.00 Upper HB2 CYS- 53 - HZ PHE 70 7.00 Upper HB2 CYS- 53 - QE PHE 60 10.75 Upper HB2 CYS- 53 - HN ARG+ 58 7.00 Upper HB2 CYS- 53 - QE PHE 70 7.00 Upper HA PHE 70 - HD2 HIS 75 6.50 Upper HG12 ILE 61 - HB3 ASN 65 19.50 Upper HD3 PRO 46 - HB2 TYR 59 20.00 Upper HB3 HIS 51 - HB3 LEU 66 9.00 Upper HB2 HIS 51 - HB3 LEU 66 9.00 Upper HB3 PHE 41 - QD2 LEU 50 6.00 Upper HD2 ARG+ 78 - QD2 LEU 82 8.25 Upper HD3 ARG+ 78 - QD2 LEU 82 8.25 Upper QD2 LEU 45 - HA2 GLY 49 13.75 Upper QD2 LEU 45 - HA1 GLY 49 13.75 Upper QD2 LEU 45 - QE TYR 59 17.00 Upper QD2 LEU 45 - QD TYR 59 17.00 Upper HB3 PHE 41 - QD1 LEU 50 6.00 Upper HB2 CYS- 53 - QD1 LEU 66 11.00 Upper HB3 CYS- 53 - QD1 LEU 66 11.00 Upper QB ALA 55 - HE1 HIS 75 0.50 Upper HA ARG+ 52 - HN PHE 60 11.00 Upper HN ASP- 42 - HA2 GLY 48 2.00 Upper HN CYS- 53 - HN ARG+ 58 7.00 Upper HA HIS 75 - HN LEU 79 10.50 Upper HN ASP- 42 - HA1 GLY 48 2.00 Upper HB3 CYS- 53 - HN ARG+ 58 7.00 Upper HN ARG+ 52 - QD TYR 59 15.75 Upper HN CYS- 53 - QE PHE 60 10.75 Upper HN CYS- 53 - HG LEU 66 11.00 Upper HN CYS- 53 - QD PHE 60 10.75 Upper HN GLY 49 - QE TYR 59 6.00 Upper QD1 ILE 61 - HD21 ASN 65 19.50 Upper QD1 ILE 61 - HD22 ASN 65 19.50 Upper QE PHE 70 - HE1 HIS 75 6.50 Upper QD PHE 70 - HE1 HIS 75 6.50 Upper HZ PHE 60 - HE1 HIS 69 2.00 Upper HE1 HIS 51 - HB2 SER 63 2.50 Upper HE1 HIS 51 - HB3 SER 63 2.50 Upper HB2 ARG+ 52 - QD TYR 59 15.75 Upper HB3 ARG+ 52 - QD TYR 59 15.75 Upper HB3 LEU 45 - QD TYR 59 17.00 Upper HB2 LEU 45 - QD TYR 59 17.00 Upper QD PHE 60 - HB3 ASN 65 14.50 Upper QD PHE 60 - HB2 ASN 65 14.50 Upper QD PHE 60 - HB3 LEU 66 14.25 Upper QD PHE 60 - HB2 LEU 66 14.25 Upper QD PHE 60 - HG LEU 66 14.25 Upper QD PHE 60 - HN ASN 65 14.50 Upper HA CYS- 53 - QE PHE 70 7.00 Upper HB3 CYS- 53 - QE PHE 70 7.00 Upper QE PHE 60 - HN LEU 66 14.25 Upper HB3 CYS- 53 - QE PHE 60 10.75 Upper QE PHE 60 - HG LEU 66 14.25 Upper HG LEU 66 - QD PHE 70 11.75 Upper HB3 CYS- 53 - HZ PHE 70 7.00 Upper HB2 CYS- 53 - HZ PHE 60 10.75 Upper HD2 HIS 51 - HA ASP- 62 1.50 Upper HD3 ARG+ 52 - QE TYR 59 15.75 Upper HB2 ARG+ 52 - QE TYR 59 15.75 Upper HB3 ARG+ 52 - QE TYR 59 15.75 Upper HG2 ARG+ 52 - QE TYR 59 15.75 Upper HB3 CYS- 53 - HZ PHE 60 10.75 Upper HB2 CYSZ 56 - HE1 HIS 69 4.00 Upper HA2 GLY 47 - HD2 HIS 51 2.75 Upper HA1 GLY 47 - HD2 HIS 51 2.75 Upper HE1 HIS 75 - QD2 LEU 79 10.50 Upper HE1 HIS 75 - QD1 LEU 79 10.50 Upper QD1 LEU 45 - QD TYR 59 17.00 Upper QD1 LEU 45 - QE TYR 59 17.00 Upper QE TYR 87 - QB ALA 92 3.75 Upper HD2 HIS 75 - QD2 LEU 79 10.50 Upper HD2 HIS 75 - QD1 LEU 79 10.50 Upper QD TYR 87 - QB ALA 92 3.75 Upper ZN CYSZ 56 - NE2 HIS 69 3.00 Lower ZN CYSZ 56 - NE2 HIS 69 3.00 Lower ZN CYSZ 56 - NE2 HIS 75 0.50 Upper QB PHE 41 - QQD LEU 50 6.00 Upper HB2 PHE 41 - QD1 LEU 50 6.00 Upper HB2 PHE 41 - QD2 LEU 50 6.00 Upper QD PHE 41 - QQD LEU 50 6.00 Upper QE PHE 41 - QQD LEU 50 6.00 Upper HN ASP- 42 - QA GLY 48 2.00 Upper HA LEU 45 - QB TYR 59 17.00 Upper QB LEU 45 - HN GLY 49 13.75 Upper QB LEU 45 - QA GLY 49 13.75 Upper HB2 LEU 45 - HA2 GLY 49 13.75 Upper QB LEU 45 - QD ARG+ 52 4.00 Upper HB3 LEU 45 - HD2 ARG+ 52 4.00 Upper HB3 LEU 45 - HD3 ARG+ 52 4.00 Upper QB LEU 45 - QD TYR 59 17.00 Upper QQD LEU 45 - HN GLY 49 13.75 Upper QQD LEU 45 - QA GLY 49 13.75 Upper QD1 LEU 45 - HA1 GLY 49 13.75 Upper QD1 LEU 45 - HA2 GLY 49 13.75 Upper QQD LEU 45 - QD TYR 59 17.00 Upper QQD LEU 45 - QE TYR 59 17.00 Upper QB PRO 46 - QB TYR 59 20.00 Upper QG PRO 46 - QB TYR 59 20.00 Upper HG2 PRO 46 - HB2 TYR 59 20.00 Upper HG2 PRO 46 - HB3 TYR 59 20.00 Upper QG PRO 46 - QD TYR 59 20.00 Upper QD PRO 46 - QB TYR 59 20.00 Upper HD2 PRO 46 - HB2 TYR 59 20.00 Upper HD2 PRO 46 - HB3 TYR 59 20.00 Upper QA GLY 47 - HD2 HIS 51 2.75 Upper QA GLY 49 - QD TYR 59 6.00 Upper QA GLY 49 - QE TYR 59 6.00 Upper HN HIS 51 - QB PHE 60 3.75 Upper QB HIS 51 - QB LEU 66 9.00 Upper QB HIS 51 - HG LEU 66 9.00 Upper HE1 HIS 51 - QB SER 63 2.50 Upper HN ARG+ 52 - QQD LEU 66 11.00 Upper QB ARG+ 52 - QD TYR 59 15.75 Upper QB ARG+ 52 - QE TYR 59 15.75 Upper QG ARG+ 52 - QE TYR 59 15.75 Upper QD ARG+ 52 - QE TYR 59 15.75 Upper HN CYS- 53 - QQD LEU 66 11.00 Upper HA CYS- 53 - QQD LEU 66 11.00 Upper QB CYS- 53 - HN ALA 57 8.50 Upper QB CYS- 53 - HN ARG+ 58 7.00 Upper QB CYS- 53 - QE PHE 60 10.75 Upper QB CYS- 53 - HZ PHE 60 10.75 Upper QB CYS- 53 - HG LEU 66 11.00 Upper QB CYS- 53 - QQD LEU 66 11.00 Upper HB2 CYS- 53 - QD2 LEU 66 11.00 Upper HB3 CYS- 53 - QD2 LEU 66 11.00 Upper QB CYS- 53 - QD PHE 70 7.00 Upper QB CYS- 53 - QE PHE 70 7.00 Upper QB CYS- 53 - HZ PHE 70 7.00 Upper QQD LEU 54 - HA LEU 79 0.00 Upper QB CYSZ 56 - HE1 HIS 69 4.00 Upper QB PHE 60 - HN LEU 66 14.25 Upper QB PHE 60 - QQD LEU 66 14.25 Upper QD PHE 60 - QB LEU 66 14.25 Upper QD PHE 60 - QQD LEU 66 14.25 Upper QE PHE 60 - QQD LEU 66 14.25 Upper HN ILE 61 - QB ASN 65 19.50 Upper QG2 ILE 61 - QD2 ASN 65 19.50 Upper QG1 ILE 61 - QB ASN 65 19.50 Upper HG12 ILE 61 - HB2 ASN 65 19.50 Upper HG13 ILE 61 - HB2 ASN 65 19.50 Upper QG1 ILE 61 - QD2 ASN 65 19.50 Upper QD1 ILE 61 - QD2 ASN 65 19.50 Upper QQD LEU 66 - QD PHE 70 11.75 Upper QQD LEU 66 - QE PHE 70 11.75 Upper QQD LEU 66 - HZ PHE 70 11.75 Upper HE1 HIS 69 - QB HIS 75 3.50 Upper HA PHE 70 - QB HIS 75 6.50 Upper QB PHE 70 - HD2 HIS 75 6.50 Upper QG LYS+ 73 - HN LYS+ 77 5.75 Upper QE LYS+ 73 - QG LYS+ 77 5.75 Upper HD2 HIS 75 - QQD LEU 79 10.50 Upper HE1 HIS 75 - QQD LEU 79 10.50 Upper QG ARG+ 78 - QQD LEU 82 8.25 Upper QD ARG+ 78 - QQD LEU 82 8.25 Upper HD2 ARG+ 78 - QD1 LEU 82 8.25 Upper HD3 ARG+ 78 - QD1 LEU 82 8.25 Upper QB TYR 87 - QB GLU- 91 4.00 Upper QB TYR 87 - QB ALA 92 3.75 Upper QD TYR 87 - QB GLU- 91 4.00 Upper QE TYR 87 - QB GLU- 91 4.00 Upper QG GLN 89 - HN GLU- 93 0.50 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 813 upper limits, 813 assignments. - bc019267: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 45 constraints for 45 angles. - bc019267: distance stat Residue intra short med long Total 249 229 212 127 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 13 s, f = 1.03964. Structure annealed in 13 s, f = 0.712353. Structure annealed in 12 s, f = 1.21859. Structure annealed in 13 s, f = 6.16259. Structure annealed in 13 s, f = 11.4002. Structure annealed in 13 s, f = 0.528513. Structure annealed in 13 s, f = 1.02650. Structure annealed in 13 s, f = 0.692787. Structure annealed in 13 s, f = 0.736115. Structure annealed in 13 s, f = 0.259604. Structure annealed in 13 s, f = 0.872054. Structure annealed in 13 s, f = 1.53641. Structure annealed in 13 s, f = 0.893631. Structure annealed in 13 s, f = 0.589180. Structure annealed in 13 s, f = 1.35157. Structure annealed in 13 s, f = 1.15212. Structure annealed in 13 s, f = 0.822803. Structure annealed in 13 s, f = 1.05210. Structure annealed in 13 s, f = 1.42620. Structure annealed in 13 s, f = 0.570863. Structure annealed in 12 s, f = 2.25216. Structure annealed in 13 s, f = 1.10210. Structure annealed in 13 s, f = 1.55529. Structure annealed in 13 s, f = 1.93355. Structure annealed in 13 s, f = 1.00460. Structure annealed in 13 s, f = 1.47406. Structure annealed in 13 s, f = 1.93816. Structure annealed in 13 s, f = 16.7979. Structure annealed in 13 s, f = 0.595453. Structure annealed in 13 s, f = 0.888107. Structure annealed in 13 s, f = 1.85379. Structure annealed in 13 s, f = 1.13850. Structure annealed in 13 s, f = 1.46087. Structure annealed in 13 s, f = 4.16644. Structure annealed in 13 s, f = 0.975502. Structure annealed in 13 s, f = 0.910025. Structure annealed in 13 s, f = 1.33414. Structure annealed in 13 s, f = 0.300786. Structure annealed in 13 s, f = 4.38977. Structure annealed in 13 s, f = 1.18900. Structure annealed in 12 s, f = 7.28138. Structure annealed in 13 s, f = 1.56660. Structure annealed in 13 s, f = 0.622094. Structure annealed in 13 s, f = 1.26688. Structure annealed in 13 s, f = 0.369177. Structure annealed in 13 s, f = 0.607677. Structure annealed in 13 s, f = 0.360777. Structure annealed in 13 s, f = 1.53119. Structure annealed in 13 s, f = 0.604770. Structure annealed in 13 s, f = 1.19295. Structure annealed in 13 s, f = 22.8368. Structure annealed in 13 s, f = 0.659415. Structure annealed in 13 s, f = 0.644861. Structure annealed in 13 s, f = 0.648429. Structure annealed in 13 s, f = 0.523557. Structure annealed in 13 s, f = 1.85196. Structure annealed in 13 s, f = 1.71101. Structure annealed in 13 s, f = 1.97824. Structure annealed in 13 s, f = 1.88377. Structure annealed in 13 s, f = 0.492308. Structure annealed in 12 s, f = 2.62043. Structure annealed in 13 s, f = 1.21104. Structure annealed in 13 s, f = 8.06314. Structure annealed in 13 s, f = 1.86677. Structure annealed in 13 s, f = 0.392497. Structure annealed in 13 s, f = 1.16732. Structure annealed in 13 s, f = 2.21265. Structure annealed in 13 s, f = 0.800147. Structure annealed in 13 s, f = 0.721850. Structure annealed in 13 s, f = 0.995457. Structure annealed in 13 s, f = 0.773635. Structure annealed in 13 s, f = 1.55750. Structure annealed in 13 s, f = 1.72049. Structure annealed in 13 s, f = 1.52747. Structure annealed in 13 s, f = 0.410260. Structure annealed in 13 s, f = 1.14740. Structure annealed in 12 s, f = 5.99213. Structure annealed in 13 s, f = 0.805551. Structure annealed in 13 s, f = 1.82983. Structure annealed in 13 s, f = 0.662843. Structure annealed in 13 s, f = 0.699883. Structure annealed in 13 s, f = 0.747895. Structure annealed in 13 s, f = 0.703591. Structure annealed in 13 s, f = 0.705672. Structure annealed in 13 s, f = 1.06459. Structure annealed in 13 s, f = 1.32483. Structure annealed in 13 s, f = 1.40443. Structure annealed in 13 s, f = 10.8980. Structure annealed in 12 s, f = 6.65941. Structure annealed in 13 s, f = 7.18724. Structure annealed in 13 s, f = 0.645384. Structure annealed in 13 s, f = 0.885914. Structure annealed in 13 s, f = 1.33542. Structure annealed in 13 s, f = 1.06178. Structure annealed in 13 s, f = 0.658984. Structure annealed in 13 s, f = 1.11924. Structure annealed in 12 s, f = 8.18054. Structure annealed in 12 s, f = 0.744644. Structure annealed in 13 s, f = 0.779862. Structure annealed in 13 s, f = 6.84368. 100 structures finished in 326 s (3 s/structure). - bc019267: overview structures=20 range=50..78 cor pdb full vdw 20 structures selected. Structural statistics: str target upper limits lower limits van der Waals torsion angles function # sum max # sum max # sum max # sum max 1 0.26 0 2.4 0.19 0 0.0 0.01 0 0.8 0.08 0 4.4 1.45 2 0.30 0 2.4 0.16 0 0.0 0.01 0 0.8 0.11 0 4.9 3.48 3 0.36 0 2.4 0.17 0 0.0 0.01 0 1.1 0.18 0 7.6 1.93 4 0.37 0 2.9 0.19 0 0.0 0.00 0 1.1 0.09 0 3.8 0.79 5 0.39 1 2.9 0.23 0 0.0 0.00 0 0.9 0.06 0 13.9 2.51 6 0.41 1 3.1 0.25 0 0.0 0.01 0 0.9 0.14 0 5.6 2.09 7 0.49 1 3.6 0.21 0 0.0 0.00 0 1.1 0.07 0 7.7 2.63 8 0.52 2 3.4 0.29 0 0.0 0.01 0 1.1 0.14 0 6.6 3.51 9 0.53 1 3.3 0.20 0 0.0 0.01 0 1.7 0.11 0 7.9 1.74 10 0.57 2 3.2 0.43 0 0.0 0.00 0 0.9 0.06 0 5.8 3.08 11 0.59 1 4.0 0.26 0 0.0 0.00 0 1.5 0.14 0 10.5 1.83 12 0.60 1 3.7 0.35 0 0.0 0.00 0 1.3 0.13 0 8.8 4.70 13 0.60 4 3.7 0.26 0 0.0 0.01 0 1.4 0.11 0 10.8 2.49 14 0.61 1 4.3 0.20 0 0.0 0.00 0 1.3 0.14 0 11.5 2.79 15 0.62 0 3.9 0.19 0 0.0 0.01 0 1.7 0.14 0 8.4 2.18 16 0.64 2 3.6 0.43 0 0.0 0.01 0 1.3 0.11 0 4.1 1.38 17 0.65 2 3.5 0.43 0 0.0 0.01 0 1.0 0.08 0 7.8 3.78 18 0.65 1 3.5 0.43 0 0.0 0.00 0 1.4 0.11 0 9.1 2.44 19 0.66 3 4.5 0.24 0 0.0 0.00 0 1.4 0.12 0 10.3 1.37 20 0.66 2 3.9 0.25 0 0.0 0.00 0 1.5 0.14 0 13.6 2.70 Ave 0.52 1 3.4 0.27 0 0.0 0.00 0 1.2 0.11 0 8.2 2.44 +/- 0.13 1 0.6 0.09 0 0.0 0.00 0 0.3 0.03 0 2.9 0.92 Min 0.26 0 2.4 0.16 0 0.0 0.00 0 0.8 0.06 0 3.8 0.79 Max 0.66 4 4.5 0.43 0 0.0 0.01 0 1.7 0.MPI_Recv: process in local group is dead (rank 3, MPI_COMM_WORLD) 18 0 13.9 4.70 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. PDB coordinate file "bc019267.pdb" written, 20 conformers. - bc019267: ramachandran file=rama.ps nobackground label Struct fav add gen dis ------ --- --- --- --- 1 35 18 2 1 (SER 83) 2 36 19 1 0 3 34 19 2 1 (ARG+ 94) 4 36 16 4 0 5 37 15 1 3 (SER 83, MET 98, SER 100) 6 36 19 1 0 7 36 15 3 2 (MET 98, SER 100) 8 41 13 2 0 9 37 15 3 1 (ARG+ 94) 10 40 13 3 0 11 34 17 4 1 (GLU- 40) 12 39 16 1 0 13 34 18 3 1 (TYR 101) 14 35 15 5 1 (GLU- 91) 15 33 16 4 3 (SER 88, ALA 95, SER 100) 16 36 18 1 1 (VAL 84) 17 34 19 3 0 18 37 11 6 2 (VAL 84, SER 100) 19 33 19 3 1 (MET 98) 20 37 13 3 3 (VAL 84, ARG+ 94, SER 100) all 64% 29% 5% 2% *** ERROR: Graphics file "rama.grf" not found. *** FATAL ERROR: Program aborted. Rank (3, MPI_COMM_WORLD): Call stack within LAM: Rank (3, MPI_COMM_WORLD): - MPI_Recv() Rank (3, MPI_COMM_WORLD): - MPI_Bcast() Rank (3, MPI_COMM_WORLD): - main() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 01-Mar-2005 22:40:24